1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium

C10H19N2O2S+ — CID 123248524

IUPAC1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium
SMILESCCCS(=O)(=O)CC[n+]1ccn(CC)c1
InChIInChI=1S/C10H19N2O2S/c1-3-8-15(13,14)9-7-12-6-5-11(4-2)10-12/h5-6,10H,3-4,7-9H2,1-2H3/q+1
InChIKeyYDTJWIYBQSSOJQ-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.62
Rot. Bonds6

About 1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium

1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium (PubChem CID 123248524) has the molecular formula C10H19N2O2S+ and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium
PubChem CID123248524
Molecular FormulaC10H19N2O2S+
Molecular Weight231.34 g/mol
Exact Mass231.12
IUPAC Name1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium
SMILESCCCS(=O)(=O)CC[n+]1ccn(CC)c1
InChIInChI=1S/C10H19N2O2S/c1-3-8-15(13,14)9-7-12-6-5-11(4-2)10-12/h5-6,10H,3-4,7-9H2,1-2H3/q+1
InChIKeyYDTJWIYBQSSOJQ-UHFFFAOYSA-N
XLogP0.62
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-ethylimidazol-1-ium
CID 10313448
3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride
CID 101342298
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride
CID 141218424
dodecakis(1-butyl-3-ethylimidazol-1-ium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 173063485
1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate
CID 22251185
3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 175784964
4-(3-ethylimidazol-1-ium-1-yl)butanoic acid
CID 101204124
1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
dibutyl-chloro-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannane
CID 50993122
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium?
The IUPAC name of 1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium (CID 123248524) is 1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium.
What is the SMILES notation for 1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium?
The canonical SMILES for 1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium is CCCS(=O)(=O)CC[n+]1ccn(CC)c1.
What is the InChIKey of 1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium?
The InChIKey is YDTJWIYBQSSOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2O2S/c1-3-8-15(13,14)9-7-12-6-5-11(4-2)10-12/h5-6,10H,3-4,7-9H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium?
1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium has a molecular weight of 231.34 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium is sourced from PubChem (CID 123248524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).